def validate_constructor_arguments(file_path, lattice, sites):
Path.validate(path=file_path, allow_none=True)
if file_path == None:
if lattice == None:
raise Exception("A lattice must be specified.")
else:
Lattice.validate_lattice_representation(lattice)
if not sites:
raise Exception(
"A sites list or SiteColleciton instance must be specified."
)
else:
SiteCollection.validate_sites(sites)
def from_poscar_file_path(self, file_path):
Path.validate(path=file_path, allow_none=False)
Path.expand(file_path)
poscar = Poscar(file_path)
self.lattice = Lattice(poscar.lattice)
self.sites = SiteCollection()
poscar_coordinate_mode = poscar.coordinate_mode
poscar_coordinates_list = poscar.coordinates
species_index = 0
for i, specie in enumerate(poscar.species_list):
for j in range(poscar.species_count_list[i]):
new_site = Site()
new_site['coordinate_mode'] = poscar_coordinate_mode
new_site['position'] = poscar_coordinates_list[species_index]
new_site['type'] = specie
self.sites.append(new_site)
species_index += 1